3-[5-(3,4-dichlorophenyl)tetrazol-2-yl]propanoic acid

C10H8Cl2N4O2 — CID 90673043

IUPAC3-[5-(3,4-dichlorophenyl)tetrazol-2-yl]propanoic acid
SMILESO=C(O)CCn1nnc(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C10H8Cl2N4O2/c11-7-2-1-6(5-8(7)12)10-13-15-16(14-10)4-3-9(17)18/h1-2,5H,3-4H2,(H,17,18)
InChIKeyFYTWOPWWZQRBEH-UHFFFAOYSA-N
MW287.11 g/mol
LogP2.12
Rot. Bonds4

About 3-[5-(3,4-dichlorophenyl)tetrazol-2-yl]propanoic acid

3-[5-(3,4-dichlorophenyl)tetrazol-2-yl]propanoic acid (PubChem CID 90673043) has the molecular formula C10H8Cl2N4O2 and a molecular weight of 287.11 g/mol. Its IUPAC name is 3-[5-(3,4-dichlorophenyl)tetrazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(3,4-dichlorophenyl)tetrazol-2-yl]propanoic acid
PubChem CID90673043
Molecular FormulaC10H8Cl2N4O2
Molecular Weight287.11 g/mol
Exact Mass286.00
IUPAC Name3-[5-(3,4-dichlorophenyl)tetrazol-2-yl]propanoic acid
SMILESO=C(O)CCn1nnc(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C10H8Cl2N4O2/c11-7-2-1-6(5-8(7)12)10-13-15-16(14-10)4-3-9(17)18/h1-2,5H,3-4H2,(H,17,18)
InChIKeyFYTWOPWWZQRBEH-UHFFFAOYSA-N
XLogP2.12
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.11
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,4-dichlorophenyl)tetrazol-2-yl]propanoic acid?
The IUPAC name of 3-[5-(3,4-dichlorophenyl)tetrazol-2-yl]propanoic acid (CID 90673043) is 3-[5-(3,4-dichlorophenyl)tetrazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(3,4-dichlorophenyl)tetrazol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(3,4-dichlorophenyl)tetrazol-2-yl]propanoic acid is O=C(O)CCn1nnc(-c2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 3-[5-(3,4-dichlorophenyl)tetrazol-2-yl]propanoic acid?
The InChIKey is FYTWOPWWZQRBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2N4O2/c11-7-2-1-6(5-8(7)12)10-13-15-16(14-10)4-3-9(17)18/h1-2,5H,3-4H2,(H,17,18).
What are the key properties of 3-[5-(3,4-dichlorophenyl)tetrazol-2-yl]propanoic acid?
3-[5-(3,4-dichlorophenyl)tetrazol-2-yl]propanoic acid has a molecular weight of 287.11 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,4-dichlorophenyl)tetrazol-2-yl]propanoic acid is sourced from PubChem (CID 90673043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).